SEQ2FUN

BioLiP

PDB CCD ID: 2LY
Number of entries in BioLiP: 3
Chemical formula: C8 H9 N O3 S
InChI: InChI=1S/C8H9NO3S/c1-9-8(10)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3,(H,9,10)
InChIKey: MXUQWUJJYQPEJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC(=O)c1c2c(cs1)OCCO2
ACDLabs 12.01O=C(c1scc2OCCOc12)NC
CACTVS 3.385CNC(=O)c1scc2OCCOc12
Name:N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
ChEMBL: CHEMBL3110245
ZINC: ZINC000013466601
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).